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Geometry for HOCH2CN (cyanomethanol) 1A C1

1910171554
1S/C2H3NO/c3-1-2-4/h4H,2H2 INChIKey=LTYRAPJYLUPLCI-UHFFFAOYSA-N

HF/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.5736 0.5810 0.0369   -0.5714 0.5842 0.0132
C2 0.8283 0.0986 -0.0051   0.8285 0.0952 -0.0185
O3 -1.4934 -0.4435 -0.1105   -1.4959 -0.4430 -0.0728
H4 -0.7068 1.1316 0.9634   -0.6932 1.1815 0.9121
H5 -0.7190 1.2694 -0.7844   -0.7229 1.2307 -0.8402
H6 -1.4283 -1.0466 0.6094   -1.4253 -1.0092 0.6760
N7 1.8962 -0.2691 -0.0136   1.8951 -0.2765 -0.0191
Atom - Atom Distances (Å)
  C1 C2 O3 H4 H5 H6 N7
C1 1.4832 1.3847 1.0860 1.0814 1.9255 2.6125
C2 1.4832 2.3865 2.0885 2.0909 2.6042 1.1295
O3 1.3847 2.3865 2.0623 1.9970 0.9414 3.3955
H4 1.0860 2.0885 2.0623 1.7532 2.3218 3.1133
H5 1.0814 2.0909 1.9970 1.7532 2.7945 3.1305
H6 1.9255 2.6042 0.9414 2.3218 2.7945 3.4706
N7 2.6125 1.1295 3.3955 3.1133 3.1305 3.4706
Maximum atom distance is 3.4706Å between atoms H6 and N7.
picture of cyanomethanol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 N7 178.807 C2 C1 O3 112.597
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O3 H6 110.282 C2 C1 H4 107.756
C2 C1 H5 108.213 O3 C1 H4 112.611
O3 C1 H5 107.510 H4 C1 H5 107.979

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.